ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate

C19H28N6O2 — CID 95114453

IUPACethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2nc3nc(C)cc(N4CCCC4)n3n2)C1
InChIInChI=1S/C19H28N6O2/c1-3-27-18(26)15-7-6-8-23(12-15)13-16-21-19-20-14(2)11-17(25(19)22-16)24-9-4-5-10-24/h11,15H,3-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyLVWWNJAYZZRFOY-HNNXBMFYSA-N
MW372.47 g/mol
LogP1.81
Rot. Bonds5

About ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 95114453) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
PubChem CID95114453
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Nameethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2nc3nc(C)cc(N4CCCC4)n3n2)C1
InChIInChI=1S/C19H28N6O2/c1-3-27-18(26)15-7-6-8-23(12-15)13-16-21-19-20-14(2)11-17(25(19)22-16)24-9-4-5-10-24/h11,15H,3-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyLVWWNJAYZZRFOY-HNNXBMFYSA-N
XLogP1.81
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (CID 95114453) is ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2nc3nc(C)cc(N4CCCC4)n3n2)C1.
What is the InChIKey of ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is LVWWNJAYZZRFOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-3-27-18(26)15-7-6-8-23(12-15)13-16-21-19-20-14(2)11-17(25(19)22-16)24-9-4-5-10-24/h11,15H,3-10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 95114453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).